[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid

C23H25O5P — CID 15942270

IUPAC[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1
InChIInChI=1S/C23H25O5P/c1-16-10-21(28-15-29(25,26)27)11-17(2)22(16)14-19-8-9-23(24)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,24H,12,14-15H2,1-2H3,(H2,25,26,27)
InChIKeyGFJCILQBXUTOGN-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.70
Rot. Bonds7

About [4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid

[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid (PubChem CID 15942270) has the molecular formula C23H25O5P and a molecular weight of 412.42 g/mol. Its IUPAC name is [4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
PubChem CID15942270
Molecular FormulaC23H25O5P
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Name[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1
InChIInChI=1S/C23H25O5P/c1-16-10-21(28-15-29(25,26)27)11-17(2)22(16)14-19-8-9-23(24)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,24H,12,14-15H2,1-2H3,(H2,25,26,27)
InChIKeyGFJCILQBXUTOGN-UHFFFAOYSA-N
XLogP4.70
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 15942005
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[1-Hydroxy-2-(1,1':3',1''-terphenyl-3-yloxy)ethane-1,1-diyl]bis(phosphonic acid)
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3,3'-Dihydroxy-2,6-bis(4-hydroxybenzyl)-5-methoxybibenzyl
CID 11282492
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(R)-(+)-2'-Methoxy-(1,1'-binaphthalen)-2-ol
CID 318597
MB-07344
CID 15941848
Magreth-1
CID 45267389
Magreth-16a
CID 54592209
Magreth-17a
CID 54592211
Magreth-17b
CID 54592212

Frequently Asked Questions

What is the IUPAC name of [4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The IUPAC name of [4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid (CID 15942270) is [4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid.
What is the SMILES notation for [4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The canonical SMILES for [4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid is Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1.
What is the InChIKey of [4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The InChIKey is GFJCILQBXUTOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25O5P/c1-16-10-21(28-15-29(25,26)27)11-17(2)22(16)14-19-8-9-23(24)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,24H,12,14-15H2,1-2H3,(H2,25,26,27).
What are the key properties of [4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid has a molecular weight of 412.42 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid is sourced from PubChem (CID 15942270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).